A1JK4
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-(5-dodecyl-3-ethyl-1,2,3$l^{4}-triazacyclopenta-2,4-dien-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C31 H53 N8 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 807.746 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-(5-dodecyl-3-ethyl-1,2,3$l^{4}-triazacyclopenta-2,4-dien-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H53N8O13P2/c1-3-5-6-7-8-9-10-11-12-13-14-20-15-37(4-2)36-39(20)31-27(43)25(41)22(51-31)17-49-54(46,47)52-53(44,45)48-16-21-24(40)26(42)30(50-21)38-19-35-23-28(32)33-18-34-29(23)38/h15,18-19,21-22,24-27,30-31,40-43H,3-14,16-17H2,1-2H3,(H,44,45)(H,46,47)(H2,32,33,34)/t21-,22-,24-,25-,26-,27-,30-,31+/m1/s1 |
| InChIKey | InChI | 1.06 | GFWUQLJUIKZAGW-VOYHIKFRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCc1c[n](CC)nn1[C@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCc1c[n](CC)nn1[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCC1=C[N](=NN1[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCC1=C[N](=NN1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)CC |
